1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene

C12H17FO4S2 — CID 103705360

IUPAC1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17FO4S2/c1-12(2,3)19(16,17)9-8-18(14,15)11-6-4-10(13)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeySULAXURFGBNOIY-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.81
Rot. Bonds4

About 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene

1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene (PubChem CID 103705360) has the molecular formula C12H17FO4S2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene
PubChem CID103705360
Molecular FormulaC12H17FO4S2
Molecular Weight308.40 g/mol
Exact Mass308.06
IUPAC Name1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H17FO4S2/c1-12(2,3)19(16,17)9-8-18(14,15)11-6-4-10(13)5-7-11/h4-7H,8-9H2,1-3H3
InChIKeySULAXURFGBNOIY-UHFFFAOYSA-N
XLogP1.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091
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4-(4-fluorophenyl)sulfonylbutan-1-amine
CID 28753396
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
CID 123168445
2-(2-tert-butylsulfonylethylsulfonyl)aniline
CID 106728928
4-fluoro-N-[2-(4-methoxyphenyl)sulfonylethyl]benzenesulfonamide
CID 54774411
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene
CID 106734615
1-[2-(2-chloroethoxy)ethylsulfonyl]-4-fluorobenzene
CID 63665436
2-[2-(4-fluorophenyl)sulfonylethoxy]ethanamine
CID 94689042
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254347

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene?
The IUPAC name of 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene (CID 103705360) is 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene.
What is the SMILES notation for 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene?
The canonical SMILES for 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene is CC(C)(C)S(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene?
The InChIKey is SULAXURFGBNOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4S2/c1-12(2,3)19(16,17)9-8-18(14,15)11-6-4-10(13)5-7-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene?
1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene has a molecular weight of 308.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethylsulfonyl)-4-fluorobenzene is sourced from PubChem (CID 103705360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).